USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 ASN :FLIP amide:sc= 0.439 F(o=-1.2,f=0.91) USER MOD Set 1.2: A 28 SER OG : rot -76:sc= 0.474 USER MOD Single : A 14 LYS NZ :NH3+ -114:sc= -0.712 (180deg=-2.02!) USER MOD Single : A 18 GLN : amide:sc= -1.12 K(o=-1.1,f=-6.8!) USER MOD Single : A 19 GLN : amide:sc= -0.0088 K(o=-0.0088,f=-0.95) USER MOD Single : A 20 THR OG1 : rot -31:sc= 0.641 USER MOD Single : A 21 ASN : amide:sc= -0.444 K(o=-0.44,f=-3.5!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0458 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0673 (180deg=-0.433) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 36 THR OG1 : rot -35:sc= 0.332 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.016) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.297 -4.733 -0.077 1.00 0.00 N ATOM 117 CA LEU A 9 -10.789 -3.487 0.488 1.00 0.00 C ATOM 118 C LEU A 9 -9.963 -2.735 -0.548 1.00 0.00 C ATOM 119 O LEU A 9 -8.887 -3.180 -0.944 1.00 0.00 O ATOM 120 CB LEU A 9 -9.945 -3.772 1.735 1.00 0.00 C ATOM 121 CG LEU A 9 -9.749 -2.584 2.685 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.237 -3.062 4.034 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.786 -1.565 2.089 1.00 0.00 C ATOM 0 HA LEU A 9 -11.637 -2.865 0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.412 -4.586 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.964 -4.125 1.416 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.716 -2.101 2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.103 -2.207 4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.958 -3.752 4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.282 -3.571 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.663 -0.732 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.819 -2.037 1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.186 -1.196 1.144 1.00 0.00 H new ATOM 135 N VAL A 10 -10.477 -1.588 -0.981 1.00 0.00 N ATOM 136 CA VAL A 10 -9.795 -0.771 -1.976 1.00 0.00 C ATOM 137 C VAL A 10 -9.077 0.399 -1.314 1.00 0.00 C ATOM 138 O VAL A 10 -9.599 1.011 -0.382 1.00 0.00 O ATOM 139 CB VAL A 10 -10.782 -0.227 -3.025 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.034 0.384 -4.200 1.00 0.00 C ATOM 141 CG2 VAL A 10 -11.723 -1.327 -3.494 1.00 0.00 C ATOM 0 H VAL A 10 -11.365 -1.204 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.066 -1.411 -2.474 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.380 0.557 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.750 0.762 -4.930 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.408 1.204 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.407 -0.376 -4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.413 -0.924 -4.235 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.144 -2.136 -3.940 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.287 -1.710 -2.644 1.00 0.00 H new ATOM 151 N VAL A 11 -7.880 0.705 -1.802 1.00 0.00 N ATOM 152 CA VAL A 11 -7.092 1.799 -1.249 1.00 0.00 C ATOM 153 C VAL A 11 -6.697 2.798 -2.339 1.00 0.00 C ATOM 154 O VAL A 11 -6.597 2.440 -3.512 1.00 0.00 O ATOM 155 CB VAL A 11 -5.829 1.264 -0.540 1.00 0.00 C ATOM 156 CG1 VAL A 11 -4.714 0.978 -1.536 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.370 2.236 0.532 1.00 0.00 C ATOM 0 H VAL A 11 -7.436 0.212 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.713 2.314 -0.516 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.085 0.320 -0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.839 0.603 -1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.051 0.230 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.453 1.896 -2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.479 1.843 1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.139 3.199 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.162 2.365 1.269 1.00 0.00 H new ATOM 167 N ARG A 12 -6.475 4.051 -1.943 1.00 0.00 N ATOM 168 CA ARG A 12 -6.101 5.096 -2.892 1.00 0.00 C ATOM 169 C ARG A 12 -4.777 5.748 -2.509 1.00 0.00 C ATOM 170 O ARG A 12 -4.541 6.067 -1.344 1.00 0.00 O ATOM 171 CB ARG A 12 -7.196 6.164 -2.968 1.00 0.00 C ATOM 172 CG ARG A 12 -6.897 7.273 -3.965 1.00 0.00 C ATOM 173 CD ARG A 12 -7.959 8.361 -3.928 1.00 0.00 C ATOM 174 NE ARG A 12 -9.270 7.860 -4.328 1.00 0.00 N ATOM 175 CZ ARG A 12 -10.313 8.643 -4.589 1.00 0.00 C ATOM 176 NH1 ARG A 12 -10.198 9.962 -4.490 1.00 0.00 N ATOM 177 NH2 ARG A 12 -11.472 8.109 -4.949 1.00 0.00 N ATOM 0 H ARG A 12 -6.548 4.365 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.983 4.626 -3.869 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.138 5.688 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.333 6.603 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.922 7.708 -3.745 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.839 6.854 -4.970 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.020 8.773 -2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.666 9.177 -4.589 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.394 6.851 -4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.308 10.377 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.999 10.560 -4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.565 7.096 -5.026 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -12.271 8.711 -5.149 1.00 0.00 H new ATOM 191 N ALA A 13 -3.919 5.942 -3.505 1.00 0.00 N ATOM 192 CA ALA A 13 -2.616 6.562 -3.295 1.00 0.00 C ATOM 193 C ALA A 13 -2.761 7.997 -2.797 1.00 0.00 C ATOM 194 O ALA A 13 -3.561 8.769 -3.326 1.00 0.00 O ATOM 195 CB ALA A 13 -1.813 6.531 -4.584 1.00 0.00 C ATOM 0 H ALA A 13 -4.105 5.677 -4.472 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.088 5.994 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.841 6.996 -4.419 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.672 5.497 -4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.349 7.077 -5.360 1.00 0.00 H new ATOM 201 N LYS A 14 -1.983 8.350 -1.776 1.00 0.00 N ATOM 202 CA LYS A 14 -2.022 9.697 -1.217 1.00 0.00 C ATOM 203 C LYS A 14 -0.885 10.551 -1.771 1.00 0.00 C ATOM 204 O LYS A 14 -1.118 11.512 -2.504 1.00 0.00 O ATOM 205 CB LYS A 14 -1.938 9.652 0.310 1.00 0.00 C ATOM 206 CG LYS A 14 -3.146 9.001 0.966 1.00 0.00 C ATOM 207 CD LYS A 14 -3.091 9.114 2.482 1.00 0.00 C ATOM 208 CE LYS A 14 -3.145 10.563 2.943 1.00 0.00 C ATOM 209 NZ LYS A 14 -4.321 11.283 2.380 1.00 0.00 N ATOM 0 H LYS A 14 -1.320 7.723 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.971 10.148 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.040 9.108 0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.832 10.668 0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.058 9.472 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.193 7.950 0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.924 8.563 2.918 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.175 8.650 2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.187 10.596 4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.230 11.073 2.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.994 12.026 1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.924 10.612 1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.867 11.714 3.153 1.00 0.00 H new ATOM 223 N PHE A 15 0.345 10.193 -1.412 1.00 0.00 N ATOM 224 CA PHE A 15 1.521 10.927 -1.869 1.00 0.00 C ATOM 225 C PHE A 15 2.195 10.208 -3.033 1.00 0.00 C ATOM 226 O PHE A 15 1.898 9.046 -3.314 1.00 0.00 O ATOM 227 CB PHE A 15 2.521 11.103 -0.721 1.00 0.00 C ATOM 228 CG PHE A 15 1.901 11.600 0.556 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.192 12.791 0.583 1.00 0.00 C ATOM 230 CD2 PHE A 15 2.030 10.875 1.731 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.623 13.248 1.757 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.464 11.328 2.907 1.00 0.00 C ATOM 233 CZ PHE A 15 0.759 12.516 2.921 1.00 0.00 C ATOM 0 H PHE A 15 0.553 9.399 -0.806 1.00 0.00 H new ATOM 0 HA PHE A 15 1.191 11.908 -2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.010 10.148 -0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.298 11.802 -1.032 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.083 13.368 -0.323 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.579 9.945 1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.072 14.177 1.764 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.573 10.754 3.815 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.315 12.872 3.839 1.00 0.00 H new ATOM 243 N ASN A 16 3.104 10.908 -3.707 1.00 0.00 N ATOM 244 CA ASN A 16 3.824 10.334 -4.837 1.00 0.00 C ATOM 245 C ASN A 16 4.905 9.373 -4.353 1.00 0.00 C ATOM 246 O ASN A 16 5.957 9.798 -3.875 1.00 0.00 O ATOM 247 CB ASN A 16 4.452 11.440 -5.687 1.00 0.00 C ATOM 248 CG ASN A 16 5.133 10.901 -6.932 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.608 9.806 -7.471 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 6.120 11.466 -7.407 1.00 0.00 N flip ATOM 0 H ASN A 16 3.358 11.872 -3.490 1.00 0.00 H new ATOM 0 HA ASN A 16 3.112 9.780 -5.448 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.680 12.152 -5.979 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.179 11.986 -5.087 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.491 12.305 -6.961 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.566 11.095 -8.246 1.00 0.00 H new ATOM 257 N PHE A 17 4.638 8.076 -4.476 1.00 0.00 N ATOM 258 CA PHE A 17 5.589 7.055 -4.047 1.00 0.00 C ATOM 259 C PHE A 17 6.464 6.607 -5.213 1.00 0.00 C ATOM 260 O PHE A 17 5.987 6.447 -6.336 1.00 0.00 O ATOM 261 CB PHE A 17 4.847 5.853 -3.458 1.00 0.00 C ATOM 262 CG PHE A 17 5.747 4.854 -2.786 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.342 3.832 -3.511 1.00 0.00 C ATOM 264 CD2 PHE A 17 5.996 4.935 -1.425 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.167 2.913 -2.891 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.819 4.018 -0.800 1.00 0.00 C ATOM 267 CZ PHE A 17 7.406 3.006 -1.534 1.00 0.00 C ATOM 0 H PHE A 17 3.772 7.707 -4.869 1.00 0.00 H new ATOM 0 HA PHE A 17 6.230 7.488 -3.279 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.112 6.210 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.295 5.353 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.158 3.754 -4.572 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.541 5.725 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.625 2.123 -3.467 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.003 4.092 0.262 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.051 2.289 -1.048 1.00 0.00 H new ATOM 277 N GLN A 18 7.750 6.408 -4.936 1.00 0.00 N ATOM 278 CA GLN A 18 8.693 5.971 -5.957 1.00 0.00 C ATOM 279 C GLN A 18 9.391 4.687 -5.527 1.00 0.00 C ATOM 280 O GLN A 18 10.031 4.637 -4.477 1.00 0.00 O ATOM 281 CB GLN A 18 9.731 7.062 -6.236 1.00 0.00 C ATOM 282 CG GLN A 18 9.137 8.347 -6.793 1.00 0.00 C ATOM 283 CD GLN A 18 8.748 9.330 -5.706 1.00 0.00 C ATOM 284 OE1 GLN A 18 8.423 8.941 -4.585 1.00 0.00 O ATOM 285 NE2 GLN A 18 8.776 10.616 -6.035 1.00 0.00 N ATOM 0 H GLN A 18 8.161 6.543 -4.012 1.00 0.00 H new ATOM 0 HA GLN A 18 8.134 5.777 -6.873 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.263 7.289 -5.312 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.468 6.678 -6.941 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.859 8.817 -7.461 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.258 8.107 -7.392 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.052 10.896 -6.976 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.522 11.324 -5.346 1.00 0.00 H new ATOM 294 N GLN A 19 9.262 3.650 -6.346 1.00 0.00 N ATOM 295 CA GLN A 19 9.872 2.360 -6.052 1.00 0.00 C ATOM 296 C GLN A 19 11.349 2.348 -6.431 1.00 0.00 C ATOM 297 O GLN A 19 11.900 3.362 -6.860 1.00 0.00 O ATOM 298 CB GLN A 19 9.136 1.247 -6.800 1.00 0.00 C ATOM 299 CG GLN A 19 9.230 1.365 -8.313 1.00 0.00 C ATOM 300 CD GLN A 19 8.560 0.211 -9.032 1.00 0.00 C ATOM 301 OE1 GLN A 19 7.587 -0.360 -8.539 1.00 0.00 O ATOM 302 NE2 GLN A 19 9.082 -0.141 -10.201 1.00 0.00 N ATOM 0 H GLN A 19 8.739 3.678 -7.221 1.00 0.00 H new ATOM 0 HA GLN A 19 9.793 2.189 -4.978 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.543 0.284 -6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.086 1.257 -6.508 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.770 2.301 -8.630 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.279 1.410 -8.605 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.889 0.361 -10.571 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.676 -0.913 -10.729 1.00 0.00 H new ATOM 311 N THR A 20 11.983 1.190 -6.268 1.00 0.00 N ATOM 312 CA THR A 20 13.395 1.033 -6.596 1.00 0.00 C ATOM 313 C THR A 20 13.655 -0.327 -7.234 1.00 0.00 C ATOM 314 O THR A 20 14.767 -0.615 -7.678 1.00 0.00 O ATOM 315 CB THR A 20 14.286 1.189 -5.346 1.00 0.00 C ATOM 316 OG1 THR A 20 15.665 1.034 -5.704 1.00 0.00 O ATOM 317 CG2 THR A 20 13.916 0.169 -4.283 1.00 0.00 C ATOM 0 H THR A 20 11.539 0.345 -5.910 1.00 0.00 H new ATOM 0 HA THR A 20 13.649 1.820 -7.306 1.00 0.00 H new ATOM 0 HB THR A 20 14.126 2.187 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 20 15.739 0.417 -6.462 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.559 0.301 -3.413 1.00 0.00 H new ATOM 0 HG22 THR A 20 12.876 0.310 -3.990 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.048 -0.837 -4.682 1.00 0.00 H new ATOM 325 N ASN A 21 12.618 -1.162 -7.275 1.00 0.00 N ATOM 326 CA ASN A 21 12.724 -2.493 -7.863 1.00 0.00 C ATOM 327 C ASN A 21 11.363 -2.961 -8.377 1.00 0.00 C ATOM 328 O ASN A 21 10.336 -2.353 -8.078 1.00 0.00 O ATOM 329 CB ASN A 21 13.272 -3.486 -6.835 1.00 0.00 C ATOM 330 CG ASN A 21 13.658 -4.814 -7.460 1.00 0.00 C ATOM 331 OD1 ASN A 21 14.044 -4.874 -8.628 1.00 0.00 O ATOM 332 ND2 ASN A 21 13.562 -5.886 -6.683 1.00 0.00 N ATOM 0 H ASN A 21 11.694 -0.938 -6.907 1.00 0.00 H new ATOM 0 HA ASN A 21 13.414 -2.444 -8.705 1.00 0.00 H new ATOM 0 HB2 ASN A 21 14.143 -3.052 -6.344 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.522 -3.656 -6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.813 -6.805 -7.048 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.237 -5.791 -5.721 1.00 0.00 H new ATOM 339 N GLU A 22 11.363 -4.043 -9.149 1.00 0.00 N ATOM 340 CA GLU A 22 10.129 -4.587 -9.707 1.00 0.00 C ATOM 341 C GLU A 22 9.340 -5.362 -8.655 1.00 0.00 C ATOM 342 O GLU A 22 8.128 -5.534 -8.781 1.00 0.00 O ATOM 343 CB GLU A 22 10.442 -5.497 -10.896 1.00 0.00 C ATOM 344 CG GLU A 22 11.045 -4.762 -12.082 1.00 0.00 C ATOM 345 CD GLU A 22 11.370 -5.687 -13.238 1.00 0.00 C ATOM 346 OE1 GLU A 22 10.428 -6.111 -13.942 1.00 0.00 O ATOM 347 OE2 GLU A 22 12.565 -5.986 -13.442 1.00 0.00 O ATOM 0 H GLU A 22 12.204 -4.561 -9.403 1.00 0.00 H new ATOM 0 HA GLU A 22 9.518 -3.750 -10.044 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.131 -6.277 -10.574 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.525 -5.993 -11.214 1.00 0.00 H new ATOM 0 HG2 GLU A 22 10.349 -3.994 -12.421 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.954 -4.251 -11.764 1.00 0.00 H new ATOM 354 N ASP A 23 10.033 -5.830 -7.622 1.00 0.00 N ATOM 355 CA ASP A 23 9.390 -6.588 -6.554 1.00 0.00 C ATOM 356 C ASP A 23 8.538 -5.678 -5.671 1.00 0.00 C ATOM 357 O ASP A 23 7.677 -6.151 -4.927 1.00 0.00 O ATOM 358 CB ASP A 23 10.438 -7.311 -5.707 1.00 0.00 C ATOM 359 CG ASP A 23 11.127 -8.428 -6.468 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.058 -8.131 -7.245 1.00 0.00 O ATOM 361 OD2 ASP A 23 10.734 -9.600 -6.287 1.00 0.00 O ATOM 0 H ASP A 23 11.037 -5.698 -7.502 1.00 0.00 H new ATOM 0 HA ASP A 23 8.735 -7.328 -7.015 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.184 -6.593 -5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.961 -7.722 -4.817 1.00 0.00 H new ATOM 366 N GLU A 24 8.782 -4.374 -5.758 1.00 0.00 N ATOM 367 CA GLU A 24 8.033 -3.400 -4.967 1.00 0.00 C ATOM 368 C GLU A 24 6.919 -2.772 -5.801 1.00 0.00 C ATOM 369 O GLU A 24 7.052 -2.621 -7.016 1.00 0.00 O ATOM 370 CB GLU A 24 8.969 -2.312 -4.439 1.00 0.00 C ATOM 371 CG GLU A 24 8.370 -1.490 -3.308 1.00 0.00 C ATOM 372 CD GLU A 24 8.176 -2.298 -2.040 1.00 0.00 C ATOM 373 OE1 GLU A 24 7.146 -2.994 -1.930 1.00 0.00 O ATOM 374 OE2 GLU A 24 9.057 -2.234 -1.156 1.00 0.00 O ATOM 0 H GLU A 24 9.491 -3.966 -6.367 1.00 0.00 H new ATOM 0 HA GLU A 24 7.583 -3.920 -4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.892 -2.776 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.237 -1.646 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.020 -0.641 -3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.410 -1.085 -3.627 1.00 0.00 H new ATOM 381 N LEU A 25 5.820 -2.412 -5.143 1.00 0.00 N ATOM 382 CA LEU A 25 4.683 -1.803 -5.830 1.00 0.00 C ATOM 383 C LEU A 25 4.707 -0.285 -5.689 1.00 0.00 C ATOM 384 O LEU A 25 4.635 0.248 -4.581 1.00 0.00 O ATOM 385 CB LEU A 25 3.365 -2.361 -5.278 1.00 0.00 C ATOM 386 CG LEU A 25 2.113 -2.027 -6.096 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.039 -3.082 -5.880 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.578 -0.651 -5.727 1.00 0.00 C ATOM 0 H LEU A 25 5.692 -2.531 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 25 4.758 -2.050 -6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.452 -3.445 -5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.227 -1.984 -4.265 1.00 0.00 H new ATOM 0 HG LEU A 25 2.389 -2.018 -7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.157 -2.829 -6.468 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.417 -4.055 -6.193 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.772 -3.119 -4.824 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.689 -0.435 -6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.321 -0.633 -4.668 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.340 0.102 -5.928 1.00 0.00 H new ATOM 400 N SER A 26 4.808 0.407 -6.820 1.00 0.00 N ATOM 401 CA SER A 26 4.826 1.864 -6.828 1.00 0.00 C ATOM 402 C SER A 26 3.420 2.410 -7.046 1.00 0.00 C ATOM 403 O SER A 26 2.539 1.700 -7.529 1.00 0.00 O ATOM 404 CB SER A 26 5.762 2.381 -7.923 1.00 0.00 C ATOM 405 OG SER A 26 5.779 3.797 -7.954 1.00 0.00 O ATOM 0 H SER A 26 4.879 -0.020 -7.744 1.00 0.00 H new ATOM 0 HA SER A 26 5.193 2.208 -5.861 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.771 2.006 -7.750 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.441 1.997 -8.891 1.00 0.00 H new ATOM 0 HG SER A 26 6.386 4.101 -8.661 1.00 0.00 H new ATOM 411 N PHE A 27 3.212 3.674 -6.691 1.00 0.00 N ATOM 412 CA PHE A 27 1.905 4.298 -6.853 1.00 0.00 C ATOM 413 C PHE A 27 1.999 5.817 -6.756 1.00 0.00 C ATOM 414 O PHE A 27 2.857 6.355 -6.056 1.00 0.00 O ATOM 415 CB PHE A 27 0.925 3.765 -5.804 1.00 0.00 C ATOM 416 CG PHE A 27 1.401 3.932 -4.387 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.166 5.108 -3.694 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.080 2.907 -3.748 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.598 5.260 -2.390 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.515 3.053 -2.444 1.00 0.00 C ATOM 421 CZ PHE A 27 2.274 4.231 -1.764 1.00 0.00 C ATOM 0 H PHE A 27 3.927 4.282 -6.292 1.00 0.00 H new ATOM 0 HA PHE A 27 1.537 4.044 -7.847 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.030 4.278 -5.919 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.744 2.707 -5.994 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.639 5.916 -4.179 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.272 1.984 -4.275 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.407 6.182 -1.861 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.043 2.246 -1.957 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.613 4.347 -0.745 1.00 0.00 H new ATOM 431 N SER A 28 1.110 6.499 -7.471 1.00 0.00 N ATOM 432 CA SER A 28 1.076 7.956 -7.468 1.00 0.00 C ATOM 433 C SER A 28 -0.321 8.454 -7.117 1.00 0.00 C ATOM 434 O SER A 28 -1.313 7.776 -7.384 1.00 0.00 O ATOM 435 CB SER A 28 1.497 8.501 -8.836 1.00 0.00 C ATOM 436 OG SER A 28 2.816 8.099 -9.160 1.00 0.00 O ATOM 0 H SER A 28 0.401 6.064 -8.062 1.00 0.00 H new ATOM 0 HA SER A 28 1.777 8.315 -6.714 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.807 8.145 -9.601 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.436 9.589 -8.832 1.00 0.00 H new ATOM 0 HG SER A 28 3.457 8.637 -8.649 1.00 0.00 H new ATOM 442 N LYS A 29 -0.389 9.636 -6.509 1.00 0.00 N ATOM 443 CA LYS A 29 -1.664 10.233 -6.115 1.00 0.00 C ATOM 444 C LYS A 29 -2.711 10.082 -7.218 1.00 0.00 C ATOM 445 O LYS A 29 -2.662 10.781 -8.231 1.00 0.00 O ATOM 446 CB LYS A 29 -1.474 11.713 -5.778 1.00 0.00 C ATOM 447 CG LYS A 29 -2.736 12.388 -5.268 1.00 0.00 C ATOM 448 CD LYS A 29 -2.506 13.864 -4.978 1.00 0.00 C ATOM 449 CE LYS A 29 -2.292 14.658 -6.257 1.00 0.00 C ATOM 450 NZ LYS A 29 -3.477 14.590 -7.157 1.00 0.00 N ATOM 0 H LYS A 29 0.427 10.202 -6.277 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.021 9.705 -5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.692 11.808 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.126 12.238 -6.668 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.530 12.282 -6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.076 11.887 -4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.362 14.267 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.638 13.977 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.084 15.699 -6.008 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.416 14.275 -6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.421 15.352 -7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.493 13.670 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.346 14.701 -6.596 1.00 0.00 H new ATOM 464 N GLY A 30 -3.653 9.165 -7.015 1.00 0.00 N ATOM 465 CA GLY A 30 -4.699 8.941 -7.997 1.00 0.00 C ATOM 466 C GLY A 30 -4.876 7.476 -8.349 1.00 0.00 C ATOM 467 O GLY A 30 -6.002 6.990 -8.461 1.00 0.00 O ATOM 0 H GLY A 30 -3.710 8.572 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.641 9.333 -7.613 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.466 9.501 -8.903 1.00 0.00 H new ATOM 471 N ASP A 31 -3.762 6.770 -8.529 1.00 0.00 N ATOM 472 CA ASP A 31 -3.800 5.352 -8.875 1.00 0.00 C ATOM 473 C ASP A 31 -4.544 4.544 -7.816 1.00 0.00 C ATOM 474 O ASP A 31 -4.272 4.667 -6.621 1.00 0.00 O ATOM 475 CB ASP A 31 -2.380 4.809 -9.041 1.00 0.00 C ATOM 476 CG ASP A 31 -1.623 5.500 -10.159 1.00 0.00 C ATOM 477 OD1 ASP A 31 -1.717 5.037 -11.315 1.00 0.00 O ATOM 478 OD2 ASP A 31 -0.935 6.504 -9.878 1.00 0.00 O ATOM 0 H ASP A 31 -2.822 7.157 -8.441 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.336 5.253 -9.819 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.835 4.934 -8.106 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.425 3.739 -9.244 1.00 0.00 H new ATOM 483 N VAL A 32 -5.485 3.720 -8.266 1.00 0.00 N ATOM 484 CA VAL A 32 -6.270 2.883 -7.364 1.00 0.00 C ATOM 485 C VAL A 32 -5.637 1.502 -7.221 1.00 0.00 C ATOM 486 O VAL A 32 -5.481 0.779 -8.204 1.00 0.00 O ATOM 487 CB VAL A 32 -7.719 2.726 -7.866 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.544 1.917 -6.877 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.348 4.089 -8.113 1.00 0.00 C ATOM 0 H VAL A 32 -5.723 3.614 -9.252 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.284 3.378 -6.393 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.701 2.184 -8.812 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.564 1.817 -7.249 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.103 0.927 -6.759 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.558 2.426 -5.913 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.371 3.959 -8.467 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.355 4.660 -7.185 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.769 4.626 -8.865 1.00 0.00 H new ATOM 499 N ILE A 33 -5.283 1.137 -5.993 1.00 0.00 N ATOM 500 CA ILE A 33 -4.656 -0.156 -5.736 1.00 0.00 C ATOM 501 C ILE A 33 -5.614 -1.118 -5.040 1.00 0.00 C ATOM 502 O ILE A 33 -6.299 -0.750 -4.085 1.00 0.00 O ATOM 503 CB ILE A 33 -3.385 -0.009 -4.877 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.364 0.883 -5.586 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.782 -1.373 -4.579 1.00 0.00 C ATOM 506 CD1 ILE A 33 -2.580 2.362 -5.350 1.00 0.00 C ATOM 0 H ILE A 33 -5.418 1.715 -5.163 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.385 -0.564 -6.710 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.659 0.460 -3.932 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.363 0.613 -5.249 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.404 0.685 -6.657 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.885 -1.250 -3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.507 -1.981 -4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.521 -1.868 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.819 2.931 -5.884 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.567 2.648 -5.713 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.510 2.574 -4.283 1.00 0.00 H new ATOM 518 N HIS A 34 -5.651 -2.355 -5.528 1.00 0.00 N ATOM 519 CA HIS A 34 -6.510 -3.384 -4.954 1.00 0.00 C ATOM 520 C HIS A 34 -5.740 -4.208 -3.926 1.00 0.00 C ATOM 521 O HIS A 34 -4.781 -4.901 -4.266 1.00 0.00 O ATOM 522 CB HIS A 34 -7.056 -4.296 -6.054 1.00 0.00 C ATOM 523 CG HIS A 34 -7.935 -3.588 -7.039 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.444 -2.904 -8.132 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.283 -3.459 -7.092 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.450 -2.386 -8.813 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.576 -2.710 -8.204 1.00 0.00 N ATOM 0 H HIS A 34 -5.094 -2.669 -6.322 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.347 -2.895 -4.455 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.220 -4.750 -6.586 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.620 -5.108 -5.595 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -9.994 -3.869 -6.390 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.366 -1.797 -9.715 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.512 -2.446 -8.511 1.00 0.00 H new ATOM 536 N VAL A 35 -6.165 -4.129 -2.671 1.00 0.00 N ATOM 537 CA VAL A 35 -5.510 -4.863 -1.594 1.00 0.00 C ATOM 538 C VAL A 35 -5.836 -6.352 -1.660 1.00 0.00 C ATOM 539 O VAL A 35 -6.941 -6.740 -2.035 1.00 0.00 O ATOM 540 CB VAL A 35 -5.923 -4.314 -0.214 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.131 -4.991 0.894 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.742 -2.804 -0.164 1.00 0.00 C ATOM 0 H VAL A 35 -6.960 -3.564 -2.373 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.436 -4.728 -1.725 1.00 0.00 H new ATOM 0 HB VAL A 35 -6.979 -4.536 -0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.438 -4.588 1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.319 -6.064 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.067 -4.806 0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.039 -2.434 0.818 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.696 -2.557 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.362 -2.338 -0.930 1.00 0.00 H new ATOM 552 N THR A 36 -4.861 -7.181 -1.299 1.00 0.00 N ATOM 553 CA THR A 36 -5.038 -8.628 -1.308 1.00 0.00 C ATOM 554 C THR A 36 -4.710 -9.221 0.056 1.00 0.00 C ATOM 555 O THR A 36 -5.143 -10.324 0.389 1.00 0.00 O ATOM 556 CB THR A 36 -4.151 -9.298 -2.374 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.769 -9.063 -2.079 1.00 0.00 O ATOM 558 CG2 THR A 36 -4.476 -8.763 -3.761 1.00 0.00 C ATOM 0 H THR A 36 -3.937 -6.873 -0.996 1.00 0.00 H new ATOM 0 HA THR A 36 -6.084 -8.821 -1.548 1.00 0.00 H new ATOM 0 HB THR A 36 -4.349 -10.370 -2.359 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.664 -8.168 -1.694 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.837 -9.250 -4.498 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.521 -8.968 -3.994 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.303 -7.687 -3.786 1.00 0.00 H new ATOM 566 N ARG A 37 -3.943 -8.472 0.843 1.00 0.00 N ATOM 567 CA ARG A 37 -3.547 -8.905 2.179 1.00 0.00 C ATOM 568 C ARG A 37 -3.385 -7.701 3.099 1.00 0.00 C ATOM 569 O ARG A 37 -2.434 -6.930 2.968 1.00 0.00 O ATOM 570 CB ARG A 37 -2.238 -9.697 2.123 1.00 0.00 C ATOM 571 CG ARG A 37 -2.364 -11.049 1.435 1.00 0.00 C ATOM 572 CD ARG A 37 -1.027 -11.772 1.380 1.00 0.00 C ATOM 573 NE ARG A 37 -1.139 -13.089 0.755 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.095 -13.789 0.319 1.00 0.00 C ATOM 575 NH1 ARG A 37 1.132 -13.301 0.437 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.280 -14.980 -0.235 1.00 0.00 N ATOM 0 H ARG A 37 -3.581 -7.556 0.576 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.330 -9.552 2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.488 -9.103 1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.873 -9.850 3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.090 -11.664 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.746 -10.910 0.424 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.311 -11.167 0.824 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.634 -11.883 2.390 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.069 -13.494 0.647 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.278 -12.386 0.863 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.930 -13.841 0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.223 -15.359 -0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.520 -15.517 -0.569 1.00 0.00 H new ATOM 590 N VAL A 38 -4.320 -7.543 4.031 1.00 0.00 N ATOM 591 CA VAL A 38 -4.284 -6.427 4.968 1.00 0.00 C ATOM 592 C VAL A 38 -4.015 -6.905 6.393 1.00 0.00 C ATOM 593 O VAL A 38 -4.817 -7.631 6.982 1.00 0.00 O ATOM 594 CB VAL A 38 -5.601 -5.622 4.931 1.00 0.00 C ATOM 595 CG1 VAL A 38 -6.804 -6.550 5.004 1.00 0.00 C ATOM 596 CG2 VAL A 38 -5.641 -4.598 6.058 1.00 0.00 C ATOM 0 H VAL A 38 -5.111 -8.174 4.157 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.466 -5.777 4.657 1.00 0.00 H new ATOM 0 HB VAL A 38 -5.643 -5.086 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.720 -5.961 4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.787 -7.235 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.768 -7.121 5.932 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.578 -4.043 6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -5.569 -5.110 7.018 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.804 -3.907 5.952 1.00 0.00 H new ATOM 650 N TRP A 43 2.928 -3.212 6.591 1.00 0.00 N ATOM 651 CA TRP A 43 3.016 -3.267 5.136 1.00 0.00 C ATOM 652 C TRP A 43 1.855 -4.055 4.539 1.00 0.00 C ATOM 653 O TRP A 43 1.542 -5.157 4.987 1.00 0.00 O ATOM 654 CB TRP A 43 4.341 -3.898 4.708 1.00 0.00 C ATOM 655 CG TRP A 43 5.469 -2.917 4.615 1.00 0.00 C ATOM 656 CD1 TRP A 43 6.338 -2.566 5.606 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.846 -2.159 3.462 1.00 0.00 C ATOM 658 NE1 TRP A 43 7.236 -1.638 5.138 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.954 -1.371 3.824 1.00 0.00 C ATOM 660 CE3 TRP A 43 5.354 -2.073 2.156 1.00 0.00 C ATOM 661 CZ2 TRP A 43 7.579 -0.509 2.926 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.975 -1.217 1.268 1.00 0.00 C ATOM 663 CH2 TRP A 43 7.077 -0.445 1.655 1.00 0.00 C ATOM 0 HA TRP A 43 2.964 -2.244 4.762 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.608 -4.680 5.419 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.208 -4.380 3.739 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.322 -2.960 6.611 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.990 -1.216 5.680 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.505 -2.665 1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 8.429 0.087 3.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.604 -1.142 0.257 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.540 0.214 0.936 1.00 0.00 H new ATOM 674 N TRP A 44 1.221 -3.477 3.522 1.00 0.00 N ATOM 675 CA TRP A 44 0.098 -4.121 2.852 1.00 0.00 C ATOM 676 C TRP A 44 0.466 -4.475 1.413 1.00 0.00 C ATOM 677 O TRP A 44 1.014 -3.648 0.685 1.00 0.00 O ATOM 678 CB TRP A 44 -1.131 -3.206 2.864 1.00 0.00 C ATOM 679 CG TRP A 44 -1.683 -2.935 4.236 1.00 0.00 C ATOM 680 CD1 TRP A 44 -1.239 -3.445 5.425 1.00 0.00 C ATOM 681 CD2 TRP A 44 -2.791 -2.084 4.556 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.000 -2.959 6.461 1.00 0.00 N ATOM 683 CE2 TRP A 44 -2.959 -2.123 5.953 1.00 0.00 C ATOM 684 CE3 TRP A 44 -3.656 -1.291 3.796 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -3.957 -1.400 6.604 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -4.646 -0.576 4.443 1.00 0.00 C ATOM 687 CH2 TRP A 44 -4.788 -0.633 5.835 1.00 0.00 C ATOM 0 H TRP A 44 1.468 -2.562 3.144 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.140 -5.038 3.391 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.868 -2.257 2.396 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.912 -3.657 2.253 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -0.411 -4.130 5.534 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.872 -3.184 7.448 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.552 -1.238 2.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.070 -1.444 7.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.322 0.037 3.865 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.570 -0.060 6.311 1.00 0.00 H new ATOM 698 N GLU A 45 0.161 -5.703 1.009 1.00 0.00 N ATOM 699 CA GLU A 45 0.462 -6.161 -0.345 1.00 0.00 C ATOM 700 C GLU A 45 -0.796 -6.155 -1.209 1.00 0.00 C ATOM 701 O GLU A 45 -1.878 -6.522 -0.751 1.00 0.00 O ATOM 702 CB GLU A 45 1.061 -7.568 -0.309 1.00 0.00 C ATOM 703 CG GLU A 45 1.534 -8.067 -1.666 1.00 0.00 C ATOM 704 CD GLU A 45 2.034 -9.497 -1.617 1.00 0.00 C ATOM 705 OE1 GLU A 45 3.243 -9.695 -1.372 1.00 0.00 O ATOM 706 OE2 GLU A 45 1.218 -10.418 -1.823 1.00 0.00 O ATOM 0 H GLU A 45 -0.294 -6.400 1.598 1.00 0.00 H new ATOM 0 HA GLU A 45 1.188 -5.476 -0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.902 -7.578 0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.316 -8.260 0.083 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.714 -7.996 -2.381 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.331 -7.419 -2.030 1.00 0.00 H new ATOM 713 N GLY A 46 -0.644 -5.736 -2.462 1.00 0.00 N ATOM 714 CA GLY A 46 -1.775 -5.685 -3.371 1.00 0.00 C ATOM 715 C GLY A 46 -1.357 -5.756 -4.825 1.00 0.00 C ATOM 716 O GLY A 46 -0.259 -6.216 -5.140 1.00 0.00 O ATOM 0 H GLY A 46 0.242 -5.431 -2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.451 -6.511 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.332 -4.763 -3.201 1.00 0.00 H new ATOM 720 N THR A 47 -2.236 -5.302 -5.714 1.00 0.00 N ATOM 721 CA THR A 47 -1.954 -5.319 -7.144 1.00 0.00 C ATOM 722 C THR A 47 -2.355 -4.003 -7.806 1.00 0.00 C ATOM 723 O THR A 47 -3.303 -3.343 -7.380 1.00 0.00 O ATOM 724 CB THR A 47 -2.688 -6.478 -7.844 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.381 -7.717 -7.192 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.293 -6.563 -9.311 1.00 0.00 C ATOM 0 H THR A 47 -3.149 -4.918 -5.468 1.00 0.00 H new ATOM 0 HA THR A 47 -0.878 -5.459 -7.251 1.00 0.00 H new ATOM 0 HB THR A 47 -3.760 -6.289 -7.782 1.00 0.00 H new ATOM 0 HG1 THR A 47 -2.853 -8.449 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.824 -7.389 -9.784 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.552 -5.630 -9.812 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.219 -6.730 -9.389 1.00 0.00 H new ATOM 734 N LEU A 48 -1.622 -3.632 -8.852 1.00 0.00 N ATOM 735 CA LEU A 48 -1.897 -2.406 -9.592 1.00 0.00 C ATOM 736 C LEU A 48 -1.517 -2.578 -11.060 1.00 0.00 C ATOM 737 O LEU A 48 -0.733 -3.462 -11.407 1.00 0.00 O ATOM 738 CB LEU A 48 -1.134 -1.224 -8.982 1.00 0.00 C ATOM 739 CG LEU A 48 -1.391 0.134 -9.647 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.875 0.464 -9.647 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.607 1.233 -8.946 1.00 0.00 C ATOM 0 H LEU A 48 -0.829 -4.167 -9.207 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.965 -2.197 -9.527 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.396 -1.149 -7.927 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.066 -1.438 -9.031 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.052 0.071 -10.681 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.033 1.432 -10.124 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.419 -0.304 -10.197 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.239 0.502 -8.620 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.804 2.188 -9.434 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.913 1.289 -7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.459 1.011 -9.000 1.00 0.00 H new ATOM 753 N ASN A 49 -2.081 -1.734 -11.917 1.00 0.00 N ATOM 754 CA ASN A 49 -1.810 -1.797 -13.349 1.00 0.00 C ATOM 755 C ASN A 49 -0.316 -1.688 -13.642 1.00 0.00 C ATOM 756 O ASN A 49 0.270 -0.608 -13.548 1.00 0.00 O ATOM 757 CB ASN A 49 -2.566 -0.686 -14.078 1.00 0.00 C ATOM 758 CG ASN A 49 -4.067 -0.792 -13.893 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.753 -1.457 -14.670 1.00 0.00 O ATOM 760 ND2 ASN A 49 -4.586 -0.135 -12.861 1.00 0.00 N ATOM 0 H ASN A 49 -2.730 -0.996 -11.644 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.154 -2.766 -13.709 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -2.225 0.283 -13.712 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -2.330 -0.726 -15.141 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -5.591 -0.170 -12.687 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.980 0.404 -12.242 1.00 0.00 H new ATOM 767 N GLY A 50 0.294 -2.817 -13.994 1.00 0.00 N ATOM 768 CA GLY A 50 1.712 -2.837 -14.315 1.00 0.00 C ATOM 769 C GLY A 50 2.607 -2.780 -13.091 1.00 0.00 C ATOM 770 O GLY A 50 3.831 -2.812 -13.214 1.00 0.00 O ATOM 0 H GLY A 50 -0.171 -3.722 -14.063 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.937 -3.742 -14.879 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.942 -1.992 -14.964 1.00 0.00 H new ATOM 774 N ARG A 51 2.004 -2.692 -11.911 1.00 0.00 N ATOM 775 CA ARG A 51 2.767 -2.629 -10.669 1.00 0.00 C ATOM 776 C ARG A 51 2.193 -3.582 -9.624 1.00 0.00 C ATOM 777 O ARG A 51 1.021 -3.490 -9.266 1.00 0.00 O ATOM 778 CB ARG A 51 2.781 -1.199 -10.129 1.00 0.00 C ATOM 779 CG ARG A 51 3.518 -0.219 -11.028 1.00 0.00 C ATOM 780 CD ARG A 51 3.399 1.207 -10.516 1.00 0.00 C ATOM 781 NE ARG A 51 4.124 2.152 -11.362 1.00 0.00 N ATOM 782 CZ ARG A 51 4.100 3.471 -11.188 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.388 4.002 -10.203 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.787 4.260 -12.002 1.00 0.00 N ATOM 0 H ARG A 51 0.992 -2.663 -11.788 1.00 0.00 H new ATOM 0 HA ARG A 51 3.790 -2.937 -10.884 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.754 -0.858 -9.998 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.246 -1.196 -9.143 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.570 -0.499 -11.087 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.115 -0.278 -12.039 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.347 1.491 -10.473 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.785 1.261 -9.498 1.00 0.00 H new ATOM 0 HE ARG A 51 4.681 1.779 -12.131 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.856 3.399 -9.575 1.00 0.00 H new ATOM 0 HH12 ARG A 51 3.372 5.014 -10.073 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.334 3.856 -12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.768 5.271 -11.868 1.00 0.00 H new ATOM 798 N THR A 52 3.030 -4.493 -9.134 1.00 0.00 N ATOM 799 CA THR A 52 2.602 -5.464 -8.131 1.00 0.00 C ATOM 800 C THR A 52 3.638 -5.599 -7.019 1.00 0.00 C ATOM 801 O THR A 52 4.842 -5.608 -7.277 1.00 0.00 O ATOM 802 CB THR A 52 2.354 -6.849 -8.758 1.00 0.00 C ATOM 803 OG1 THR A 52 1.380 -6.745 -9.805 1.00 0.00 O ATOM 804 CG2 THR A 52 1.872 -7.844 -7.710 1.00 0.00 C ATOM 0 H THR A 52 4.007 -4.579 -9.415 1.00 0.00 H new ATOM 0 HA THR A 52 1.668 -5.092 -7.710 1.00 0.00 H new ATOM 0 HB THR A 52 3.297 -7.209 -9.170 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.229 -7.629 -10.200 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.704 -8.814 -8.179 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.626 -7.944 -6.929 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.940 -7.487 -7.271 1.00 0.00 H new ATOM 812 N GLY A 53 3.160 -5.705 -5.782 1.00 0.00 N ATOM 813 CA GLY A 53 4.057 -5.841 -4.649 1.00 0.00 C ATOM 814 C GLY A 53 3.517 -5.182 -3.396 1.00 0.00 C ATOM 815 O GLY A 53 2.330 -4.865 -3.314 1.00 0.00 O ATOM 0 H GLY A 53 2.168 -5.699 -5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.231 -6.899 -4.453 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.022 -5.401 -4.900 1.00 0.00 H new ATOM 819 N TRP A 54 4.392 -4.976 -2.417 1.00 0.00 N ATOM 820 CA TRP A 54 4.003 -4.353 -1.156 1.00 0.00 C ATOM 821 C TRP A 54 3.952 -2.833 -1.281 1.00 0.00 C ATOM 822 O TRP A 54 4.590 -2.248 -2.156 1.00 0.00 O ATOM 823 CB TRP A 54 4.983 -4.749 -0.050 1.00 0.00 C ATOM 824 CG TRP A 54 5.016 -6.223 0.220 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.715 -7.169 -0.471 1.00 0.00 C ATOM 826 CD2 TRP A 54 4.319 -6.917 1.260 1.00 0.00 C ATOM 827 NE1 TRP A 54 5.494 -8.410 0.075 1.00 0.00 N ATOM 828 CE2 TRP A 54 4.640 -8.282 1.139 1.00 0.00 C ATOM 829 CE3 TRP A 54 3.453 -6.516 2.282 1.00 0.00 C ATOM 830 CZ2 TRP A 54 4.126 -9.247 2.001 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.944 -7.474 3.137 1.00 0.00 C ATOM 832 CH2 TRP A 54 3.282 -8.825 2.993 1.00 0.00 C ATOM 0 H TRP A 54 5.378 -5.232 -2.473 1.00 0.00 H new ATOM 0 HA TRP A 54 3.004 -4.708 -0.901 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.984 -4.416 -0.326 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.714 -4.226 0.867 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.349 -6.971 -1.323 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.900 -9.285 -0.258 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.187 -5.476 2.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 4.384 -10.290 1.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 2.274 -7.176 3.930 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.868 -9.549 3.679 1.00 0.00 H new ATOM 843 N PHE A 55 3.182 -2.200 -0.398 1.00 0.00 N ATOM 844 CA PHE A 55 3.050 -0.747 -0.391 1.00 0.00 C ATOM 845 C PHE A 55 2.727 -0.243 1.017 1.00 0.00 C ATOM 846 O PHE A 55 1.945 -0.865 1.736 1.00 0.00 O ATOM 847 CB PHE A 55 1.969 -0.294 -1.379 1.00 0.00 C ATOM 848 CG PHE A 55 0.614 -0.903 -1.143 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.299 -0.291 -0.298 1.00 0.00 C ATOM 850 CD2 PHE A 55 0.252 -2.083 -1.771 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.549 -0.845 -0.085 1.00 0.00 C ATOM 852 CE2 PHE A 55 -0.996 -2.642 -1.562 1.00 0.00 C ATOM 853 CZ PHE A 55 -1.898 -2.024 -0.718 1.00 0.00 C ATOM 0 H PHE A 55 2.639 -2.674 0.324 1.00 0.00 H new ATOM 0 HA PHE A 55 4.003 -0.319 -0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.880 0.791 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.293 -0.540 -2.390 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.031 0.629 0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.952 -2.573 -2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.251 -0.357 0.575 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.265 -3.562 -2.059 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.872 -2.460 -0.553 1.00 0.00 H new ATOM 863 N PRO A 56 3.326 0.891 1.435 1.00 0.00 N ATOM 864 CA PRO A 56 3.091 1.463 2.766 1.00 0.00 C ATOM 865 C PRO A 56 1.615 1.746 3.015 1.00 0.00 C ATOM 866 O PRO A 56 0.883 2.106 2.096 1.00 0.00 O ATOM 867 CB PRO A 56 3.894 2.771 2.758 1.00 0.00 C ATOM 868 CG PRO A 56 4.178 3.050 1.322 1.00 0.00 C ATOM 869 CD PRO A 56 4.267 1.711 0.652 1.00 0.00 C ATOM 0 HA PRO A 56 3.393 0.777 3.558 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.327 3.584 3.212 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.817 2.669 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 56 3.388 3.657 0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.109 3.606 1.209 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.980 1.764 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.279 1.308 0.686 1.00 0.00 H new ATOM 877 N SER A 57 1.186 1.579 4.262 1.00 0.00 N ATOM 878 CA SER A 57 -0.206 1.812 4.629 1.00 0.00 C ATOM 879 C SER A 57 -0.425 3.259 5.061 1.00 0.00 C ATOM 880 O SER A 57 -1.562 3.719 5.162 1.00 0.00 O ATOM 881 CB SER A 57 -0.623 0.865 5.755 1.00 0.00 C ATOM 882 OG SER A 57 0.158 1.078 6.918 1.00 0.00 O ATOM 0 H SER A 57 1.782 1.283 5.035 1.00 0.00 H new ATOM 0 HA SER A 57 -0.822 1.618 3.751 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.677 1.015 5.989 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.514 -0.168 5.424 1.00 0.00 H new ATOM 0 HG SER A 57 -0.130 0.461 7.623 1.00 0.00 H new ATOM 888 N ASN A 58 0.668 3.970 5.317 1.00 0.00 N ATOM 889 CA ASN A 58 0.590 5.366 5.734 1.00 0.00 C ATOM 890 C ASN A 58 0.522 6.292 4.525 1.00 0.00 C ATOM 891 O ASN A 58 0.056 7.427 4.627 1.00 0.00 O ATOM 892 CB ASN A 58 1.791 5.729 6.608 1.00 0.00 C ATOM 893 CG ASN A 58 1.856 4.897 7.873 1.00 0.00 C ATOM 894 OD1 ASN A 58 2.470 3.830 7.896 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.219 5.380 8.933 1.00 0.00 N ATOM 0 H ASN A 58 1.617 3.604 5.243 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.322 5.495 6.317 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.709 5.589 6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.738 6.785 6.873 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.226 4.862 9.812 1.00 0.00 H new ATOM 0 HD22 ASN A 58 0.723 6.269 8.869 1.00 0.00 H new ATOM 902 N TYR A 59 0.989 5.801 3.381 1.00 0.00 N ATOM 903 CA TYR A 59 0.975 6.584 2.150 1.00 0.00 C ATOM 904 C TYR A 59 -0.301 6.323 1.360 1.00 0.00 C ATOM 905 O TYR A 59 -0.539 6.942 0.323 1.00 0.00 O ATOM 906 CB TYR A 59 2.201 6.255 1.295 1.00 0.00 C ATOM 907 CG TYR A 59 3.333 7.250 1.445 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.739 7.692 2.699 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.995 7.748 0.330 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.772 8.599 2.836 1.00 0.00 C ATOM 911 CE2 TYR A 59 5.028 8.656 0.458 1.00 0.00 C ATOM 912 CZ TYR A 59 5.413 9.079 1.714 1.00 0.00 C ATOM 913 OH TYR A 59 6.442 9.983 1.847 1.00 0.00 O ATOM 0 H TYR A 59 1.382 4.865 3.281 1.00 0.00 H new ATOM 0 HA TYR A 59 1.006 7.640 2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.564 5.263 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.902 6.214 0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.238 7.320 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.697 7.419 -0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.076 8.931 3.818 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.532 9.033 -0.420 1.00 0.00 H new ATOM 0 HH TYR A 59 6.786 10.220 0.960 1.00 0.00 H new ATOM 923 N VAL A 60 -1.115 5.398 1.855 1.00 0.00 N ATOM 924 CA VAL A 60 -2.376 5.055 1.208 1.00 0.00 C ATOM 925 C VAL A 60 -3.511 5.017 2.229 1.00 0.00 C ATOM 926 O VAL A 60 -3.283 4.750 3.409 1.00 0.00 O ATOM 927 CB VAL A 60 -2.284 3.696 0.487 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.204 3.730 -0.583 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.020 2.577 1.484 1.00 0.00 C ATOM 0 H VAL A 60 -0.923 4.870 2.706 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.584 5.827 0.467 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.240 3.500 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.154 2.762 -1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.441 4.502 -1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.241 3.950 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.958 1.626 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.080 2.766 2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.832 2.537 2.210 1.00 0.00 H new ATOM 939 N ARG A 61 -4.731 5.284 1.774 1.00 0.00 N ATOM 940 CA ARG A 61 -5.889 5.284 2.662 1.00 0.00 C ATOM 941 C ARG A 61 -7.079 4.577 2.019 1.00 0.00 C ATOM 942 O ARG A 61 -7.300 4.686 0.814 1.00 0.00 O ATOM 943 CB ARG A 61 -6.274 6.717 3.036 1.00 0.00 C ATOM 944 CG ARG A 61 -6.526 7.615 1.835 1.00 0.00 C ATOM 945 CD ARG A 61 -7.006 8.992 2.263 1.00 0.00 C ATOM 946 NE ARG A 61 -8.240 8.924 3.041 1.00 0.00 N ATOM 947 CZ ARG A 61 -8.877 9.992 3.512 1.00 0.00 C ATOM 948 NH1 ARG A 61 -8.402 11.208 3.279 1.00 0.00 N ATOM 949 NH2 ARG A 61 -9.991 9.844 4.215 1.00 0.00 N ATOM 0 H ARG A 61 -4.943 5.502 0.800 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.615 4.739 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.171 6.693 3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.479 7.151 3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.610 7.712 1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.270 7.155 1.184 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.231 9.478 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.168 9.610 1.380 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.636 8.004 3.234 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.546 11.326 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.893 12.025 3.642 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.360 8.910 4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.479 10.664 4.576 1.00 0.00 H new ATOM 963 N GLU A 62 -7.837 3.853 2.837 1.00 0.00 N ATOM 964 CA GLU A 62 -9.005 3.117 2.362 1.00 0.00 C ATOM 965 C GLU A 62 -9.963 4.029 1.601 1.00 0.00 C ATOM 966 O GLU A 62 -10.554 4.943 2.177 1.00 0.00 O ATOM 967 CB GLU A 62 -9.733 2.465 3.540 1.00 0.00 C ATOM 968 CG GLU A 62 -10.979 1.692 3.136 1.00 0.00 C ATOM 969 CD GLU A 62 -11.720 1.120 4.328 1.00 0.00 C ATOM 970 OE1 GLU A 62 -11.381 -0.002 4.756 1.00 0.00 O ATOM 971 OE2 GLU A 62 -12.642 1.796 4.834 1.00 0.00 O ATOM 0 H GLU A 62 -7.662 3.760 3.838 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.657 2.342 1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.047 1.790 4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.012 3.238 4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.646 2.350 2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.698 0.881 2.464 1.00 0.00 H new ATOM 978 N VAL A 63 -10.108 3.774 0.305 1.00 0.00 N ATOM 979 CA VAL A 63 -10.999 4.566 -0.533 1.00 0.00 C ATOM 980 C VAL A 63 -12.278 3.794 -0.848 1.00 0.00 C ATOM 981 O VAL A 63 -12.231 2.623 -1.227 1.00 0.00 O ATOM 982 CB VAL A 63 -10.316 4.988 -1.850 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.881 3.770 -2.652 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.238 5.876 -2.672 1.00 0.00 C ATOM 0 H VAL A 63 -9.620 3.025 -0.187 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.250 5.465 0.029 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.423 5.562 -1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.402 4.095 -3.576 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.176 3.181 -2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.753 3.161 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.738 6.163 -3.597 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.152 5.332 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.486 6.771 -2.101 1.00 0.00 H new